Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 2
Results: 26
Ab initio and semiempirical computational studies on 1-{(2E)-2-[(aminocarbonothioyl)hydrazono]-2-(3-mesityl-3-methylcyclobutyl)ethyl}-pyrrolidine-2,5-dione.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 394, doi. 10.1002/qua.23032
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A comparative study of the dimers of selected hydroxybenzenes.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 519, doi. 10.1002/qua.23025
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Quantum chemical modeling of 1,1-proton transfer reaction catalyzed by a cofactor-independent α-methylacyl-CoA racemase.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 619, doi. 10.1002/qua.23007
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Theoretical spectroscopic studies of InI and InI<sup>+</sup>.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 453, doi. 10.1002/qua.22930
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PCM study of the solvent and substituent effects on bond dissociation energies of the ONO Bond-A DFT study.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 603, doi. 10.1002/qua.22912
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Investigations of hyperfine structure and isotope shift predictions in Hf II.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 470, doi. 10.1002/qua.22974
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Understanding hydrogenation of the adenine-thymine base pairs and their anions: A density functional study.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 609, doi. 10.1002/qua.22945
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Relative stabilities of transition states determine diastereocontrol in sulfur ylide additions onto chiral N-sulfinyl imines.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 509, doi. 10.1002/qua.23020
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On stability and protonation of multielectron systems: The concept of proton affinity. II. Dissociative proton attachment and protonation-Deprotonation mapping.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 382, doi. 10.1002/qua.23031
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Theoretical study on photophysical properties of novel bis(BF<sub>2</sub>)-2,2′-bidipyrrins dyes: Effect of variation in monomer structure.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 440, doi. 10.1002/qua.22893
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Generating function for rotation matrix elements.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 367, doi. 10.1002/qua.23024
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Definition of an isodesmicity index from G3B3 energy components.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 540, doi. 10.1002/qua.23035
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Combined experimental and computational modeling studies on 3,5-dimethyl-pyrazole-1-carbodithioic acid benzyl ester.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 373, doi. 10.1002/qua.23028
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Isatin-Schiff base copper(II) complexes-A DFT study of the metal-ligand bonding situation.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 625, doi. 10.1002/qua.23030
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A computational study on the ring stretching modes of halogen-substituted pyridine involved in H-bonding.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 498, doi. 10.1002/qua.23012
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Interpretation of the hydrogen anomaly in neutron and electron compton scattering.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 587, doi. 10.1002/qua.23023
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The vibrational spectra of the boron halides and their molecular complexes. Part 13. Ab initio studies of the complexes of boron trifluoride with formaldehyde and some of its analogs.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 478, doi. 10.1002/qua.22999
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MRCI study on spectroscopic parameters and molecular constants of the ground state of AsP(X<sup>1</sup>Σ<sup>+</sup>) molecule.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 532, doi. 10.1002/qua.23034
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A theoretical study of HH σ bond activation catalyzed by VO<sub>2</sub><sup>+</sup> in gas phase.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 359, doi. 10.1002/qua.23005
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Investigation of ethynylpyridines using the electron propagator theory.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 426, doi. 10.1002/qua.22537
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Evaluation of the origin of conformational and tautomeric preferences in N-formylformamide - A quantum chemical study.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 489, doi. 10.1002/qua.23000
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Density functional studies of Li <sub>N</sub> and Li <sub>N</sub><sup>+</sup> ( N = 2-30) clusters: Structure, binding and charge distribution.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 575, doi. 10.1002/qua.23022
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Calculation of electric multipole moment integrals with the different screening parameters via the Fourier transform method.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 414, doi. 10.1002/qua.23033
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Electron pairing in one-dimensional anharmonic crystal lattices.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 551, doi. 10.1002/qua.23008
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Density functional theoretical study of p K<sub> a</sub> of RCOOH (RH, CH<sub>3</sub>, and C<sub>2</sub>H<sub>5</sub>) using the combination of the extended clusters-continuum model.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 351, doi. 10.1002/qua.22850
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Boundary effect on the adsorption properties of H<sub>2</sub> on charged MgC <sub>a</sub>H <sub>b</sub> complex.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 566, doi. 10.1002/qua.23021
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